C10F10 D2(4 trans) b3lyp Kekule= 1279 cm-1

DOI: 10.14469/hpc/6145 Metadata

Created: 2019-09-20 10:39

Last modified: 2019-09-24 18:41

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 493KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 15MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/6139 The Kekulé vibration as a function of ring size looked at in a different way.

Subject Keywords

KeywordValue
Gibbs_Energy -1379.675646
inchi InChI=1S/C10F10/c11-1-3(13)7(17)8(18,4(1)14)10(20)6(16)2(12)5(15)9(7,10)19/t7-,8-,9+,10+/m0/s1
inchikey RUWJTFFAETXAST-AXTSPUMRSA-N

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